PC-Compounds ::= { { id { id cid 69315062 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { f, f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 22, 24, 18, 9, 15, 32, 13, 14, 18, 14, 15, 15, 23, 10, 11, 12, 16, 30, 31, 33, 34, 35, 36, 37, 38, 19, 20, 39, 17, 40, 41, 42, 21, 23, 22, 43, 44, 45, 46, 47, 48, 22, 49, 50, 25, 26, 27, 28, 51, 29, 52, 29, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -47986, 10, -4 }, { -64844, 10, -4 }, { -28658, 10, -4 }, { -10828, 10, -4 }, { 42968, 10, -4 }, { 7286, 10, -4 }, { 254, 10, -2 }, { 21529, 10, -4 }, { 52412, 10, -4 }, { 48342, 10, -4 }, { 53021, 10, -4 }, { 66134, 10, -4 }, { 16899, 10, -4 }, { 12256, 10, -4 }, { 29285, 10, -4 }, { 4719, 10, -3 }, { 3328, 10, -4 }, { -6146, 10, -4 }, { 17828, 10, -4 }, { 1312, 10, -3 }, { -10722, 10, -4 }, { -15319, 10, -4 }, { 8546, 10, -4 }, { -37654, 10, -4 }, { -47396, 10, -4 }, { -37097, 10, -4 }, { -56582, 10, -4 }, { -46285, 10, -4 }, { -56028, 10, -4 }, { 39064, 10, -4 }, { 55949, 10, -4 }, { 45861, 10, -4 }, { 44378, 10, -4 }, { 61707, 10, -4 }, { 54117, 10, -4 }, { 65881, 10, -4 }, { 69645, 10, -4 }, { 73667, 10, -4 }, { 26936, 10, -4 }, { 56783, 10, -4 }, { 43931, 10, -4 }, { 39844, 10, -4 }, { 25939, 10, -4 }, { 19997, 10, -4 }, { 8697, 10, -4 }, { 21024, 10, -4 }, { 11899, 10, -4 }, { 3871, 10, -4 }, { -17242, 10, -4 }, { 2298, 10, -4 }, { -29635, 10, -4 }, { -64165, 10, -4 }, { -45869, 10, -4 } }, y { { 4499, 10, -4 }, { 18873, 10, -4 }, { -10468, 10, -4 }, { -29191, 10, -4 }, { 16774, 10, -4 }, { -14593, 10, -4 }, { 1266, 10, -4 }, { 23794, 10, -4 }, { 7161, 10, -4 }, { 2522, 10, -4 }, { -4501, 10, -4 }, { 14015, 10, -4 }, { -24448, 10, -4 }, { -1526, 10, -4 }, { 13811, 10, -4 }, { 13648, 10, -4 }, { 8027, 10, -4 }, { -1806, 10, -3 }, { -36206, 10, -4 }, { -29085, 10, -4 }, { 4868, 10, -4 }, { -7386, 10, -4 }, { 20569, 10, -4 }, { -3174, 10, -4 }, { 4372, 10, -4 }, { -3271, 10, -4 }, { 11818, 10, -4 }, { 4173, 10, -4 }, { 11717, 10, -4 }, { -3229, 10, -4 }, { -4546, 10, -4 }, { 26217, 10, -4 }, { -11156, 10, -4 }, { -10841, 10, -4 }, { -924, 10, -4 }, { 23346, 10, -4 }, { 16673, 10, -4 }, { 7444, 10, -4 }, { -20208, 10, -4 }, { 18582, 10, -4 }, { 9424, 10, -4 }, { 21208, 10, -4 }, { -42933, 10, -4 }, { -32738, 10, -4 }, { -42208, 10, -4 }, { -35453, 10, -4 }, { -20533, 10, -4 }, { -34912, 10, -4 }, { 12681, 10, -4 }, { 28657, 10, -4 }, { -9171, 10, -4 }, { 17692, 10, -4 }, { 4083, 10, -4 } }, z { { 22252, 10, -4 }, { -19577, 10, -4 }, { 9565, 10, -4 }, { 396, 10, -4 }, { 357, 10, -3 }, { 1229, 10, -4 }, { 2402, 10, -4 }, { 9941, 10, -4 }, { -1196, 10, -4 }, { -15361, 10, -4 }, { 8735, 10, -4 }, { -1862, 10, -4 }, { -3618, 10, -4 }, { 4172, 10, -4 }, { 5399, 10, -4 }, { -25727, 10, -4 }, { 8815, 10, -4 }, { 2827, 10, -4 }, { 6028, 10, -4 }, { -17625, 10, -4 }, { 10651, 10, -4 }, { 7858, 10, -4 }, { 1155, 10, -3 }, { 2328, 10, -4 }, { 8868, 10, -4 }, { -1161, 10, -3 }, { 1467, 10, -4 }, { -19009, 10, -4 }, { -12471, 10, -4 }, { -15525, 10, -4 }, { -18966, 10, -4 }, { 5856, 10, -4 }, { 8452, 10, -4 }, { 6567, 10, -4 }, { 19045, 10, -4 }, { -7595, 10, -4 }, { 8186, 10, -4 }, { -6349, 10, -4 }, { -4345, 10, -4 }, { -27512, 10, -4 }, { -35295, 10, -4 }, { -22809, 10, -4 }, { 3019, 10, -4 }, { 16193, 10, -4 }, { 6429, 10, -4 }, { -21757, 10, -4 }, { -24365, 10, -4 }, { -17918, 10, -4 }, { 14417, 10, -4 }, { 1522, 10, -3 }, { -16864, 10, -4 }, { 6557, 10, -4 }, { -29861, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421A9F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 934138, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 18334574689299466743", "10693767 8 17632293428585067270", "10906281 52 18341907267930950282", "11578080 2 17895199870258704327", "11796584 16 13686032959568069141", "12403259 415 18338514269737542897", "12422481 6 17240482511423902062", "12596602 18 14996286937452603701", "12788726 201 16988288552185577721", "12838862 33 18342725331375296552", "13257819 101 17894901928034054647", "14790565 3 18341907302554997936", "14950920 106 8141507094923573877", "15183329 4 18131067138565734549", "15475509 35 12679456465497595180", "15840311 113 14706927337141636005", "1601671 61 18408040727920940568", "17980427 23 14634873059114144987", "18608769 82 18337112380234354955", "18681886 176 16128646479234333633", "20612939 158 18341325575136101911", "20715895 44 18260547810223140996", "21033648 29 18114452461503438889", "21279426 13 18341621412499430726", "21521239 73 17346593092886049557", "21709351 56 18341890852787542525", "21859007 373 18263342803284091392", "22393880 68 17988066907252353679", "23559900 14 17916587699707992952", "23569914 2 16230509758990511524", "24771293 8 17489583494301607704", "25147074 1 17844532106528225803", "2838139 119 18186792608470264981", "3298306 158 18412263951967319998", "340366 18 18189058771045133956", "38695281 34 17989210351721201718", "4058900 60 18187371977993903723", "439807 62 13614237105722925237", "46194498 28 18125990578312527135", "513532 50 16773500127962006162", "59755656 215 18410570652415494309", "6669772 16 11599132441388206846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5506, 10, -1 }, { 1457, 10, -2 }, { 297, 10, -2 }, { 18, 10, -1 }, { 477, 10, -2 }, { 273, 10, -2 }, { -97, 10, -2 }, { -974, 10, -2 }, { -522, 10, -2 }, { -178, 10, -2 }, { -9, 10, -2 }, { 64, 10, -2 }, { -49, 10, -2 }, { 54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1181144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 79, 224, 55, 177, 138, 161, 186, 88, 78, 252, 10, 131, 273, 231, 192, 269, 266, 150, 254, 44, 236, 223, 173, 139, 255, 233, 159, 134, 91, 21, 246, 98, 103, 230, 235, 72, 249, 268, 64, 263, 13, 111, 213, 51, 184, 36, 259, 108, 29, 174, 195, 208, 210, 19, 65, 253, 274, 38, 225, 221, 154, 239, 143, 54, 201, 234, 229, 172, 251, 237, 211, 158, 145, 30, 216, 222, 247, 121, 187, 244, 242, 141, 15, 156, 87, 63, 48, 227, 4, 107, 215, 45, 199, 94, 168, 262, 180, 104, 28, 206, 137, 12, 175, 152, 116, 49, 22, 97, 257, 132, 232, 37, 265, 205, 93, 183, 166, 271, 260, 217, 198, 226, 62, 245, 58, 240, 267, 130, 17, 43, 109, 191, 209, 9, 202, 243, 220, 119, 96, 11, 128, 189, 270, 179, 123, 66, 190, 52, 84, 248, 124, 157, 144, 146, 16, 74, 120, 185, 261, 250, 70, 275, 113, 163, 238, 214, 18, 114, 101, 68, 80, 218, 76, 147, 46, 89, 256, 151, 219, 25, 56, 228, 102, 272, 136, 148, 153, 31, 26, 203, 40, 117, 194, 160, 34, 86, 110, 35, 73, 27, 83, 169, 71, 122, 133, 165, 125, 6, 14, 115, 32, 196, 182, 171, 129, 3, 197, 8, 140, 149, 5, 241, 167, 47, 112, 42, 39, 200, 69, 99, 106, 23, 155, 59, 57, 126, 193, 212, 7, 181, 60, 100, 67, 61, 178, 41, 258, 85, 75, 170, 188, 20, 164, 92, 135, 142, 81, 162, 82, 50, 105, 2, 24, 176, 127, 77, 95, 90, 204, 207, 264, 33, 118, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.19", "13 0.3", "14 0.43", "15 0.72", "17 0.03", "18 0.62", "2 -0.19", "21 -0.18", "22 0.09", "23 0.16", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.16", "32 0.4", "4 -0.57", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.48", "7 -0.62", "8 -0.62", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 13 19 20 hydrophobe", "3 9 11 12 hydrophobe", "4 5 7 8 15 cation", "6 24 25 26 27 28 29 rings", "6 6 14 17 18 21 22 rings", "6 7 8 14 15 17 23 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }